Theoretical Study on Photothermal Properties of Azobenzene Sulfonate/Magnesium-Aluminum Hydroxide Composite Dye.

ABSTRACT: The assembly of various azo dyes and pigments with inorganic layered materials could develop new types of intercalation materials. The electronic structures and photothermal properties of composite materials (AbS^--LDH) constituted by azobenzene sulfonate anions (AbS^-) and Mg-Al layered double hydroxide (LDH) lamella were theoretically studied at the M06-2X/def2-TZVP//M06-2X/6-31G(d,p) level using density functional theory and time-dependent density functional theory. Meanwhile, the influences of LDH lamella on the AbS^- in AbS^--LDH materials were investigated. The calculated results showed that the addition of LDH lamella could lower the isomerization energy barrier of CAbS^- anions (CAbS^- stands for cis AbS^-

SUBMITTER: Zhang P 

PROVIDER: S-EPMC10061523 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature